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2-{[4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-mesitylacetamide

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2-{[4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-mesitylacetamide
SpectraBase Compound ID 9zjJ0LFMXdE
InChI InChI=1S/C23H26N4O2S/c1-5-11-27-20(14-29-19-9-7-6-8-10-19)25-26-23(27)30-15-21(28)24-22-17(3)12-16(2)13-18(22)4/h5-10,12-13H,1,11,14-15H2,2-4H3,(H,24,28)
InChIKey PCRYIYHDGHKGKU-UHFFFAOYSA-N
Mol Weight 422.55 g/mol
Molecular Formula C23H26N4O2S
Exact Mass 422.177647 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LLDcjnnS52G
Name 2-{[4-Allyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-mesitylacetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 422.177647265 u
Formula C23H26N4O2S
InChI InChI=1S/C23H26N4O2S/c1-5-11-27-20(14-29-19-9-7-6-8-10-19)25-26-23(27)30-15-21(28)24-22-17(3)12-16(2)13-18(22)4/h5-10,12-13H,1,11,14-15H2,2-4H3,(H,24,28)
InChIKey PCRYIYHDGHKGKU-UHFFFAOYSA-N
Molecular Weight 422.547 g/mol
SMILES N(C1=C(C=C(C=C1C)C)C)C(CSC=1N(C(=NN1)COC1=CC=CC=C1)CC=C)=O